Information card for entry 1513165

Structure parameters

• Formula: C9 H12 N2 O7 S
• Calculated formula: C9 H12 N2 O7 S
• SMILES: OC(=O)c1c(O)ccc(S(=O)(=O)[O-])c1.C(=O)(C[NH3+])N
• Title of publication: NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2011
• Journal volume: 1003
• Pages of publication: 1 - 9
• a: 8.128 ± 0.002 Å
• b: 8.591 ± 0.003 Å
• c: 9.713 ± 0.003 Å
• α: 64.322 ± 0.006°
• β: 86.766 ± 0.009°
• γ: 81.477 ± 0.009°
• Cell volume: 604.5 ± 0.3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No